GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces

Published: 01-05-2017| Version 1 | DOI: 10.17632/9gy6bjcwk5.1
Roberto Rodríguez-Fernández,
Francisco B. Pereira,
Jorge M. C. Marques,
Emilio Martinez-Nunez,
Saulo A. Vázquez


We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians. The present tool may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files. We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis in nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions.